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IFLAB-ZINC04033083

 MMsINC code: MMs02008225
Type: Neutral
Formula: C20H15FN4O
SMILES:   Fc1cc(ccc1)C(=O)Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2
InChI:   InChI=1/C20H15FN4O/c1-13-6-7-14(18-12-25-9-3-8-22-20(25)24-18)11-17(13)23-19(26)15-4-2-5-16(21)10-15/h2-12H,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.365 g/mol  logS: -5.88372  SlogP: 4.43652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107334  Sterimol/B1: 2.38242  Sterimol/B2: 2.5624  Sterimol/B3: 2.77231
  Sterimol/B4: 9.17859  Sterimol/L: 17.8044 
 
 Surface and Volume Properties
  Accessible surface: 592.633  Positive charged surface: 321.673  Negative charged surface: 270.961  Volume: 321.375
  Hydrophobic surface: 474.605  Hydrophilic surface: 118.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.